Detailed information for compound 1047966

Basic information

Technical information
  • TDR Targets ID: 1047966
  • Name: 2-benzyl-8-(2-methoxyphenyl)-3,4-dihydro-1H-i soquinoline hydrochloride
  • MW: 365.896 | Formula: C23H24ClNO
  • H donors: 0 H acceptors: 0 LogP: 5.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1c1cccc2c1CN(CC2)Cc1ccccc1.Cl
  • InChi: 1S/C23H23NO.ClH/c1-25-23-13-6-5-11-21(23)20-12-7-10-19-14-15-24(17-22(19)20)16-18-8-3-2-4-9-18;/h2-13H,14-17H2,1H3;1H
  • InChiKey: SLQNZGBVDLSNCV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-(2-methoxyphenyl)-2-(phenylmethyl)-3,4-dihydro-1H-isoquinoline hydrochloride
  • 74201-12-0
  • Isoquinoline, 1,2,3,4-tetrahydro-2-benzyl-8-(o-methoxyphenyl)-, hydrochloride
  • Isoquinoline, 1,2,3,4-tetrahydro-8-(2-methoxyphenyl)-2-(phenylmethyl)-, hydrochloride
  • 1,2,3,4-Tetrahydro-8-(2-methoxyphenyl)-2-(phenylmethyl)isoquinoline hydrochloride
  • 8-(2-Methoxyphenyl)-2-(phenylmethyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Dopamine receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine receptor   446 aa 371 aa 34.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine receptor   446 aa 393 aa 32.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine receptor   446 aa 398 aa 33.9 %
Loa Loa (eye worm) hypothetical protein Dopamine receptor   446 aa 370 aa 24.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine receptor   446 aa 373 aa 27.1 %
Onchocerca volvulus Dopamine receptor   446 aa 359 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis microtubule associated protein 2 0.0794 0.8882 1
Onchocerca volvulus 0.0007 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase/isomerase family protein, putative 0.0007 0 0.5
Trypanosoma cruzi trifunctional enzyme alpha subunit, mitochondrial precursor-like protein 0.0007 0 0.5
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0007 0 0.5
Plasmodium vivax enoyl-CoA hydratase, putative 0.0007 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Schistosoma mansoni smad 0.0009 0.0025 0.0028
Mycobacterium ulcerans naphthoate synthase 0.0893 1 1
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0007 0 0.5
Trypanosoma brucei enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0007 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0025 0.0171
Echinococcus multilocularis Smad4 0.0009 0.0025 0.0028
Toxoplasma gondii enoyl-CoA hydratase/isomerase family protein 0.0007 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0893 1 1
Brugia malayi MH2 domain containing protein 0.0137 0.147 1
Trypanosoma cruzi enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0007 0 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0025 0.0171
Plasmodium falciparum enoyl-CoA hydratase, putative 0.0007 0 0.5
Trypanosoma brucei enoyl-CoA hydratase, mitochondrial precursor, putative 0.0007 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0025 0.0028
Brugia malayi Smad1 0.0009 0.0025 0.0171
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0025 0.0028
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.147 1
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.147 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0025 0.0028
Brugia malayi MH1 domain containing protein 0.0009 0.0025 0.0171
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0028
Toxoplasma gondii enoyl-coa hydratase/isomerase family protein 0.0007 0 0.5
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Leishmania major peroxisomal enoyl-coa hydratase, putative 0.0007 0 0.5
Brugia malayi MH2 domain containing protein 0.0009 0.0025 0.0171
Leishmania major enoyl-CoA hydratase/isomerase family protein, conserved 0.0007 0 0.5
Leishmania major trifunctional enzyme alpha subunit, mitochondrial precursor-like protein 0.0007 0 0.5
Trypanosoma cruzi 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Echinococcus multilocularis smad 0.0009 0.0025 0.0028
Schistosoma mansoni Smad4 0.0009 0.0025 0.0028
Echinococcus granulosus smad 0.0009 0.0025 0.0028
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor-like protein 0.0007 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0794 0.8882 1
Brugia malayi MH2 domain containing protein 0.0009 0.0025 0.0171
Echinococcus granulosus Smad4 0.0009 0.0025 0.0028
Leishmania major enoyl-CoA hydratase/isomerase-like protein 0.0007 0 0.5
Onchocerca volvulus Trifunctional enzyme subunit alpha, mitochondrial homolog 0.0007 0 0.5
Trypanosoma brucei methylglutaconyl-CoA hydratase, mitochondrial precursor, putative 0.0007 0 0.5
Trypanosoma cruzi enoyl-CoA hydratase/Enoyl-CoA isomerase/3-hydroxyacyl-CoA dehydrogenase, putative 0.0007 0 0.5
Leishmania major enoyl-CoA hydratase/Enoyl-CoA isomerase/3- hydroxyacyl-CoA dehydrogenase, putative 0.0007 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0028
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Loa Loa (eye worm) Smad1 0.0009 0.0025 0.0171
Trypanosoma cruzi trifunctional enzyme alpha subunit, mitochondrial precursor-like protein, putative 0.0007 0 0.5
Leishmania major 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Trypanosoma brucei 3,2-trans-enoyl-CoA isomerase, mitochondrial precursor, putative 0.0007 0 0.5
Trypanosoma cruzi peroxisomal enoyl-coa hydratase, putative 0.0007 0 0.5
Brugia malayi MH1 domain containing protein 0.0009 0.0025 0.0171
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0025 0.0028
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0025 0.0028
Trypanosoma cruzi enoyl-CoA hydratase/isomerase family protein, putative 0.0007 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0028
Trypanosoma cruzi enoyl-CoA hydratase, mitochondrial precursor, putative 0.0007 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0794 0.8882 1
Trypanosoma cruzi enoyl-CoA hydratase, mitochondrial precursor, putative 0.0007 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00000027 M Inhibition of [3H]-haloperidol binding to Dopamine receptor in calf caudate nuclei. ChEMBL. 6106063
IC50 (binding) = 0.000034 M Inhibition of [3H]-dopamine binding to Dopamine receptor in calf caudate nuclei. ChEMBL. 6106063
LD50 (ADMET) > 160 mg kg-1 Lethal dose was measured in mice 0.5 h post intraperitoneal administration ChEMBL. 6106063

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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